# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 14:33:55 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)C[C@@H](O)CC(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 DCK  DCK  (2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium  ligand  26  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DCK
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 DCK  C01   C  CH3    0  -0.560  -2.2267   0.3288  -1.5144
 DCK  N02   N  NT     1  -0.384  -2.2942  -0.0748  -0.0838
 DCK  C03   C  CH3    0  -0.549  -2.6504   1.1091   0.7509
 DCK  C04   C  CH3    0  -0.546  -3.3707  -1.0950   0.0720
 DCK  C05   C  CH2    0  -0.316  -1.0012  -0.7087   0.3756
 DCK  C06   C  CH1    0   0.002   0.2970  -0.0174  -0.0309
 DCK  O07   O  OH1    0  -0.655   0.3772   1.3225   0.3972
 DCK  C08   C  CH2    0  -0.610   1.4643  -0.8466   0.4801
 DCK  C09   C  C      0   0.420   2.8300  -0.3821  -0.0700
 DCK  O10   O  O      0  -0.606   2.8518   0.0218  -1.2484
 DCK  O11   O  OC    -1  -0.613   3.8016  -0.4907   0.7018
 DCK  H01   H  HCH3   0   0.299  -1.5238   1.1465  -1.6359
 DCK  H01A  H  HCH3   0   0.295  -1.9159  -0.5230  -2.1139
 DCK  H01B  H  HCH3   0   0.298  -3.2146   0.6542  -1.8290
 DCK  H03   H  HCH3   0   0.287  -3.6123   1.4929   0.4196
 DCK  H03A  H  HCH3   0   0.288  -2.7224   0.7982   1.7899
 DCK  H03B  H  HCH3   0   0.300  -1.8902   1.8727   0.6436
 DCK  H04   H  HCH3   0   0.294  -3.1736  -1.9282  -0.5969
 DCK  H04A  H  HCH3   0   0.295  -3.3851  -1.4455   1.1005
 DCK  H04B  H  HCH3   0   0.293  -4.3274  -0.6442  -0.1762
 DCK  H05   H  HCH2   0   0.295  -1.0807  -0.8035   1.4601
 DCK  H05A  H  HCH2   0   0.299  -0.9936  -1.7152  -0.0427
 DCK  H06   H  HCH1   0   0.250   0.3659   0.0098  -1.1200
 DCK  HO07  H  HOH1   0   0.450   0.5360   1.3353   1.3479
 DCK  H08   H  HCH2   0   0.228   1.4798  -0.8470   1.5727
 DCK  H08A  H  HCH2   0   0.247   1.3258  -1.8910   0.1790

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 DCK  C01  N02   single  1.488  0.020  1.488
 DCK  N02  C03   single  1.492  0.020  1.492
 DCK  N02  C04   single  1.491  0.020  1.491
 DCK  N02  C05   single  1.511  0.020  1.511
 DCK  C05  C06   single  1.526  0.020  1.526
 DCK  C06  O07   single  1.409  0.020  1.409
 DCK  C06  C08   single  1.520  0.020  1.520
 DCK  C08  C09   single  1.544  0.020  1.544
 DCK  C09  O10   deloc   1.246  0.020  1.246
 DCK  C09  O11   deloc   1.246  0.020  1.246
 DCK  C01  H01   single  0.970  0.020  1.090
 DCK  C01  H01A  single  0.970  0.020  1.090
 DCK  C01  H01B  single  0.970  0.020  1.090
 DCK  C03  H03   single  0.970  0.020  1.090
 DCK  C03  H03A  single  0.970  0.020  1.090
 DCK  C03  H03B  single  0.970  0.020  1.090
 DCK  C04  H04   single  0.970  0.020  1.090
 DCK  C04  H04A  single  0.970  0.020  1.090
 DCK  C04  H04B  single  0.970  0.020  1.090
 DCK  C05  H05   single  0.970  0.020  1.090
 DCK  C05  H05A  single  0.970  0.020  1.090
 DCK  C06  H06   single  0.970  0.020  1.090
 DCK  O07  HO07  single  0.850  0.020  0.980
 DCK  C08  H08   single  0.970  0.020  1.090
 DCK  C08  H08A  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 DCK  H01B  C01  H01A  109.57  3.000
 DCK  H01B  C01  H01   109.32  3.000
 DCK  H01A  C01  H01   110.09  3.000
 DCK  H01B  C01  N02   108.56  3.000
 DCK  H01A  C01  N02   109.31  3.000
 DCK  H01   C01  N02   109.97  3.000
 DCK  C05   N02  C04   107.39  3.000
 DCK  C05   N02  C03   111.53  3.000
 DCK  C04   N02  C03   108.19  3.000
 DCK  C05   N02  C01   111.54  3.000
 DCK  C04   N02  C01   108.59  3.000
 DCK  C03   N02  C01   109.48  3.000
 DCK  H03B  C03  H03A  110.06  3.000
 DCK  H03B  C03  H03   110.00  3.000
 DCK  H03A  C03  H03   109.49  3.000
 DCK  H03B  C03  N02   109.67  3.000
 DCK  H03A  C03  N02   108.88  3.000
 DCK  H03   C03  N02   108.72  3.000
 DCK  H04B  C04  H04A  109.78  3.000
 DCK  H04B  C04  H04   109.71  3.000
 DCK  H04A  C04  H04   109.74  3.000
 DCK  H04B  C04  N02   109.15  3.000
 DCK  H04A  C04  N02   109.21  3.000
 DCK  H04   C04  N02   109.23  3.000
 DCK  H05A  C05  H05   107.55  3.000
 DCK  H05A  C05  C06   108.07  3.000
 DCK  H05   C05  C06   111.47  3.000
 DCK  H05A  C05  N02   106.06  3.000
 DCK  H05   C05  N02   106.03  3.000
 DCK  C06   C05  N02   117.19  3.000
 DCK  H06   C06  C08   107.48  3.000
 DCK  H06   C06  O07   106.01  3.000
 DCK  C08   C06  O07   111.89  3.000
 DCK  H06   C06  C05   109.32  3.000
 DCK  C08   C06  C05   108.46  3.000
 DCK  O07   C06  C05   113.47  3.000
 DCK  HO07  O07  C06   108.77  3.000
 DCK  H08A  C08  H08   106.03  3.000
 DCK  H08A  C08  C09   107.50  3.000
 DCK  H08   C08  C09   110.11  3.000
 DCK  H08A  C08  C06   109.30  3.000
 DCK  H08   C08  C06   110.31  3.000
 DCK  C09   C08  C06   113.29  3.000
 DCK  O11   C09  O10   126.92  3.000
 DCK  O11   C09  C08   116.29  3.000
 DCK  O10   C09  C08   116.74  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 DCK  Var_01  C06  C05  N02  C01   44.97  30.0  3
 DCK  Var_02  O10  C09  C08  C06  -36.52  30.0  3
 DCK  Var_03  H03  C03  N02  C01   59.32  30.0  3
 DCK  Var_04  H04  C04  N02  C01   56.26  30.0  3
 DCK  Var_05  H01  C01  N02  C03   56.07  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DCK  chir_01  C06  C05  O07  C08  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 DCK  plan-1  C08  0.020
 DCK  plan-1  C09  0.020
 DCK  plan-1  O10  0.020
 DCK  plan-1  O11  0.020

